Compound Detail

CHEMBL514678

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CC(C)(C)c1ccc2c(c1)/C(=C/NCc1cc(O)c(-c3ccccc3)cn1)C(=O)NC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514678
Phase	Preclinical
Structure Type	MOL
InChI Key	SINBAVMVYAQOKD-HMAPJEAMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.5

MW (Da)

4.15

ALogP

HBA

HBD

91.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.52	7.52	30.0	1
HCT-116 CHEMBL394	IC50	6.82	6.82	150.0	1
MCF7 CHEMBL387	IC50	6.16	6.16	700.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.58	5.58	2600.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	4.79	4.79	16300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	30.0	nM	7.52	Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi...	19317452
HCT-116	IC50	=	150.0	nM	6.82	Cytotoxicity against human HCT116 cells after 3 days by SRB assay	19317452
MCF7	IC50	=	700.0	nM	6.16	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	19317452
Cyclin-dependent kinase 2	IC50	=	2600.0	nM	5.58	Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil...	19317452
Cyclin-dependent kinase 1/cyclin B1	IC50	=	16300.0	nM	4.79	Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi...	19317452

PubMed	DOI	Target Context	# Activities
19317452	10.1021/jm801026e	MCF7	1
19317452	10.1021/jm801026e	HCT-116	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 2	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 1/cyclin B1	1
19317452	10.1021/jm801026e	Cyclin-dependent kinase 4/cyclin D1	1

Data from ChEMBL 36 via Core Engine